(3S)-3-[(Z)-3-phenylprop-2-enyl]oxolane-2,5-dione

C13H12O3 — CID 98547363

IUPAC(3S)-3-[(Z)-3-phenylprop-2-enyl]oxolane-2,5-dione
SMILESO=C1C[C@H](C/C=C\c2ccccc2)C(=O)O1
InChIInChI=1S/C13H12O3/c14-12-9-11(13(15)16-12)8-4-7-10-5-2-1-3-6-10/h1-7,11H,8-9H2/b7-4-/t11-/m0/s1
InChIKeyPMGSFRAJPLOXHM-IBHLPDHGSA-N
MW216.24 g/mol
LogP2.18
Rot. Bonds3

About (3S)-3-[(Z)-3-phenylprop-2-enyl]oxolane-2,5-dione

(3S)-3-[(Z)-3-phenylprop-2-enyl]oxolane-2,5-dione (PubChem CID 98547363) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is (3S)-3-[(Z)-3-phenylprop-2-enyl]oxolane-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(Z)-3-phenylprop-2-enyl]oxolane-2,5-dione
PubChem CID98547363
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name(3S)-3-[(Z)-3-phenylprop-2-enyl]oxolane-2,5-dione
SMILESO=C1C[C@H](C/C=C\c2ccccc2)C(=O)O1
InChIInChI=1S/C13H12O3/c14-12-9-11(13(15)16-12)8-4-7-10-5-2-1-3-6-10/h1-7,11H,8-9H2/b7-4-/t11-/m0/s1
InChIKeyPMGSFRAJPLOXHM-IBHLPDHGSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-6,6-dimethyl-3-[(E)-3-phenylprop-2-enyl]oxan-2-one
CID 15415733
6-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-one
CID 155146759
3-[(E)-4-[methyl(oxo)silyl]but-2-enyl]oxolane-2,5-dione
CID 90159814
3-[[(3S)-2,5-dioxooxolan-3-yl]methyl]oxolane-2,5-dione
CID 148818763
3-[4-[dimethoxy(methyl)silyl]but-2-enyl]oxolane-2,5-dione
CID 123219658
5-[(E)-4-phenylbut-3-enyl]oxolan-3-one
CID 10353266
6-(3-phenylprop-2-enyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 76995964
5,6-diphenyl-3-[(E)-3-phenylprop-2-enyl]morpholin-2-one
CID 21222168
3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal
CID 175584644
[(E)-3-cyclohexylprop-1-enyl]benzene
CID 22325167
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
3-(3-prop-2-enylhexa-2,5-dienyl)oxolane-2,5-dione
CID 53436419

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(Z)-3-phenylprop-2-enyl]oxolane-2,5-dione?
The IUPAC name of (3S)-3-[(Z)-3-phenylprop-2-enyl]oxolane-2,5-dione (CID 98547363) is (3S)-3-[(Z)-3-phenylprop-2-enyl]oxolane-2,5-dione.
What is the SMILES notation for (3S)-3-[(Z)-3-phenylprop-2-enyl]oxolane-2,5-dione?
The canonical SMILES for (3S)-3-[(Z)-3-phenylprop-2-enyl]oxolane-2,5-dione is O=C1C[C@H](C/C=C\c2ccccc2)C(=O)O1.
What is the InChIKey of (3S)-3-[(Z)-3-phenylprop-2-enyl]oxolane-2,5-dione?
The InChIKey is PMGSFRAJPLOXHM-IBHLPDHGSA-N. The full InChI is InChI=1S/C13H12O3/c14-12-9-11(13(15)16-12)8-4-7-10-5-2-1-3-6-10/h1-7,11H,8-9H2/b7-4-/t11-/m0/s1.
What are the key properties of (3S)-3-[(Z)-3-phenylprop-2-enyl]oxolane-2,5-dione?
(3S)-3-[(Z)-3-phenylprop-2-enyl]oxolane-2,5-dione has a molecular weight of 216.24 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(Z)-3-phenylprop-2-enyl]oxolane-2,5-dione is sourced from PubChem (CID 98547363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).